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Magnesium in PDB 7fui: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide, PDB code: 7fui was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.99 / 1.74
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 50.741, 60.215, 128.577, 90, 90, 90
R / Rfree (%) 20.8 / 27.1

Other elements in 7fui:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide also contains other interesting chemical elements:

Fluorine (F) 1 atom
Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide (pdb code 7fui). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide, PDB code: 7fui:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7fui

Go back to Magnesium Binding Sites List in 7fui
Magnesium binding site 1 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:26.8
occ:1.00
 O2B A:ATP604 2.0 26.6 1.0
OD2 A:ASP227 2.0 24.7 1.0
OE1 A:GLU225 2.1 28.8 1.0
O1G A:ATP604 2.1 24.5 1.0
O2A A:ATP604 2.2 26.4 1.0
O A:HOH719 2.2 23.5 1.0
CG A:ASP227 3.1 23.2 1.0
CD A:GLU225 3.1 30.6 1.0
PB A:ATP604 3.1 27.1 1.0
PA A:ATP604 3.3 27.4 1.0
O3A A:ATP604 3.4 27.4 1.0
PG A:ATP604 3.4 27.2 1.0
OD1 A:ASP227 3.4 25.4 1.0
OE2 A:GLU225 3.5 28.7 1.0
MG A:MG603 3.5 25.2 1.0
O3B A:ATP604 3.6 26.8 1.0
OG A:SER213 3.9 24.6 1.0
O A:HOH793 4.1 36.8 1.0
C5' A:ATP604 4.1 26.9 1.0
O3G A:ATP604 4.2 27.6 1.0
O5' A:ATP604 4.2 27.2 1.0
O A:HOH731 4.2 23.5 1.0
N A:SER213 4.2 24.3 1.0
O A:GLU225 4.3 25.6 1.0
CG A:GLU225 4.4 28.8 1.0
CB A:ASP227 4.4 22.5 1.0
O1B A:ATP604 4.5 26.3 1.0
O1A A:ATP604 4.5 26.3 1.0
O2G A:ATP604 4.5 27.2 1.0
O A:HOH768 4.6 29.3 1.0
C A:GLU225 4.7 24.6 1.0
CB A:GLU225 4.7 27.4 1.0
CA A:GLY212 4.7 26.3 1.0
CB A:SER213 4.8 23.4 1.0
C A:PHE226 4.9 23.1 1.0
N A:ASP227 5.0 23.8 1.0
C A:GLY212 5.0 25.4 1.0
O A:HOH738 5.0 25.8 1.0

Magnesium binding site 2 out of 2 in 7fui

Go back to Magnesium Binding Sites List in 7fui
Magnesium binding site 2 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg603

b:25.2
occ:1.00
 OD1 A:ASP227 2.0 25.4 1.0
OD2 A:ASP319 2.0 31.1 1.0
OE2 A:GLU225 2.1 28.7 1.0
O2A A:ATP604 2.2 26.4 1.0
O A:HOH738 2.2 25.8 1.0
O A:HOH768 2.2 29.3 1.0
CG A:ASP227 3.0 23.2 1.0
CD A:GLU225 3.1 30.6 1.0
CG A:ASP319 3.1 31.6 1.0
PA A:ATP604 3.3 27.4 1.0
OD2 A:ASP227 3.4 24.7 1.0
OE1 A:GLU225 3.5 28.8 1.0
MG A:MG602 3.5 26.8 1.0
CB A:ASP319 3.7 31.5 1.0
O1A A:ATP604 3.7 26.3 1.0
O A:HOH707 3.8 35.0 1.0
O5' A:ATP604 3.9 27.2 1.0
C5' A:ATP604 4.1 26.9 1.0
OD1 A:ASP319 4.2 34.2 1.0
O A:HOH806 4.2 40.6 1.0
O A:HOH761 4.3 36.2 1.0
CB A:ASP227 4.4 22.5 1.0
O A:HOH834 4.4 53.8 1.0
CG A:GLU225 4.4 28.8 1.0
O3A A:ATP604 4.6 27.4 1.0
O1G A:ATP604 4.6 24.5 1.0
O25 A:YR6606 4.7 27.4 1.0
O A:PHE226 4.8 27.8 1.0
O2B A:ATP604 4.8 26.6 1.0
C31 A:YR6606 4.8 28.6 1.0

Reference:

K.Groebke-Zbinden, A.Vandemeulebroucke, M.Hilbert, M.G.Rudolph. Crystal Structure of A Human Cyclic Gmp-Amp Synthase Complex To Be Published.
Page generated: Wed Oct 2 21:48:05 2024

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